logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC00952226

 MMsINC code: MMs00860141
Type: Neutral
Formula: C21H21N5O3
SMILES:   O(C)c1cc(OC)ccc1C1n2ncnc2NC(=C1)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C21H21N5O3/c1-13(27)24-15-6-4-5-14(9-15)18-11-19(26-21(25-18)22-12-23-26)17-8-7-16(28-2)10-20(17)29-3/h4-12,19H,1-3H3,(H,24,27)(H,22,23,25)/t19-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=121.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -4.84181  SlogP: 3.4052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154913  Sterimol/B1: 4.16979  Sterimol/B2: 4.97189  Sterimol/B3: 5.97144
  Sterimol/B4: 6.68655  Sterimol/L: 17.6251 
 
 Surface and Volume Properties
  Accessible surface: 667.908  Positive charged surface: 467.275  Negative charged surface: 200.633  Volume: 367.375
  Hydrophobic surface: 498.264  Hydrophilic surface: 169.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.